N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine

C22H27N5O2S — CID 59535271

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine
SMILESCCn1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C22H27N5O2S/c1-2-26-15-18(13-24-26)17-11-16-5-8-23-14-21(16)22(12-17)25-19-6-9-27(10-7-19)30(28,29)20-3-4-20/h5,8,11-15,19-20,25H,2-4,6-7,9-10H2,1H3
InChIKeyNLZDQIJKNUIRLK-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.49
Rot. Bonds6

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine (PubChem CID 59535271) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine
PubChem CID59535271
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine
SMILESCCn1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C22H27N5O2S/c1-2-26-15-18(13-24-26)17-11-16-5-8-23-14-21(16)22(12-17)25-19-6-9-27(10-7-19)30(28,29)20-3-4-20/h5,8,11-15,19-20,25H,2-4,6-7,9-10H2,1H3
InChIKeyNLZDQIJKNUIRLK-UHFFFAOYSA-N
XLogP3.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine (CID 59535271) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine is CCn1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cn1.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine?
The InChIKey is NLZDQIJKNUIRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-2-26-15-18(13-24-26)17-11-16-5-8-23-14-21(16)22(12-17)25-19-6-9-27(10-7-19)30(28,29)20-3-4-20/h5,8,11-15,19-20,25H,2-4,6-7,9-10H2,1H3.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine has a molecular weight of 425.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(1-ethylpyrazol-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59535271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).